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We carried out fully-atomistic reactive molecular dynamics simulations tostudy the elastic properties and fracture patterns of transition metaldichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases,within the framework of the Stillinger-Weber potential. Results showed that thefracture mechanism of these membranes occurs through a fast crack propagationfollowed by their abrupt rupture into moieties. As a general trend, thetranslated arrangement of the chalcogen atoms in the 1T phase contributes todiminishing their structural stability when contrasted with the 2H one. Amongthe TMDs studied here, 2H-MoSe2 has a higher tensile strength (25.98 GPa).

On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study